Page 1 of 1

spin solutions

Posted: Sat Dec 03, 2011 2:35 am
by apple
hi,
I am calculating an intersitial H in a bcc metal with a metal vacancy for different spin solutions. For spin nonpolarized (ISPIN=1) case, the total energy is -635.670131, for spin polarized (ISPIN = 2) case, the total energy is -635.670164. When considering the case with NUPDOWN=1, the energy is -635.666081 (mag=0.9999). What can I say about these solutions? Is the magnetic solution equally favorable as the nonmagnetic solution since their energies are comparable? Could I say that the system "could" be magnetic?
Thank you.

Re: spin solutions

Posted: Thu Sep 12, 2024 8:39 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP